Molecule Details

DAR-DIA-23aa0b97-3 View Submission
N#Cc1cccc(NC(=O)Cc2cncc(N)c2)c1
3-aminopyridine-like Ordered Check Availability on Manifold
Molecular Properties
SMILES:
N#Cc1cccc(NC(=O)Cc2cncc(N)c2)c1
MW: 252.277
Fraction sp3: 0.07
HBA: 4
HBD: 2
Rotatable Bonds: 3
TPSA: 91.8
cLogP: 1.71668
Covalent Warhead: ✔️
Covalent Fragment: ✗
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: synthesis in progress

aniline

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21

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Nc1cncnc1

AAR-POS-d2a4d1df-18

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.631

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N#Cc1cncc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-7
0.621

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N#Cc1cccc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-8
0.559

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N#Cc1cccc(NC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-23aa0b97-19
0.526

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N#Cc1cccc(NC(=O)Cc2cncc3ncccc23)c1

DAR-DIA-23aa0b97-18
0.506

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N#Cc1cccc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-1
0.481

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Cc1c(N)cncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-23
0.455

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N#Cc1cncc(CC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-17
0.446

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-1
0.431

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-2
0.431

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-5
0.431

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-4
0.431

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N#Cc1cccc(CC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-5
0.427

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N#Cc1cccc(NC(=O)C(=O)c2cncc3ccccc23)c1

MAK-UNK-6ca90168-25
0.420

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Cc1ccncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-24
0.397

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N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.395

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N#Cc1cccc(CC(=O)Nc2cnccc2CN)c1

SAD-SAT-24589cd1-8
0.378

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Cc1c(N)cncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-19
0.378

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N#Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

SAD-SAT-24589cd1-5
0.375

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COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1

ANN-UNI-26382800-6
0.373

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N#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-12
0.369

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CC(C)CC(=O)NCc1cccc(C(=O)Nc2cccc(C#N)c2)c1

AAR-UNI-c25c2f1e-74
0.368

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O=C(Cc1cncnc1)Nc1cccc(N2CCC2)c1

SAD-SAT-24589cd1-2
0.367

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.365

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CCNC(=O)NC(C(=O)Nc1cccc(C#N)c1)c1cnccc1C

MIC-UNK-2744a8e2-2
0.364

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Cc1ccncc1C(NC(=O)CCCCC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-11
0.362

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Cc1ccncc1C(NS(C)(=O)=O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-4
0.360

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C#Cc1cccc(NC(=O)CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-57
0.359

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-1e397c67-1
0.359

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-13
0.359

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Cc1ccncc1NC(=O)Cc1cncc(C#N)c1

TRY-UNI-2eddb1ff-1
0.358

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1

TRY-UNI-9f475305-10
0.357

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N#Cc1cncc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-9
0.356

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Cc1ccncc1C(NC(=O)CCCCN(C)C)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-10
0.354

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Cc1ccncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-20
0.354

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N#Cc1cccc(CC(=O)Nc2cnccc2[N+](=O)[O-])c1

SAD-SAT-24589cd1-1
0.353

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N#Cc1cccc(NC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)c1

DAR-DIA-03336633-4
0.350

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CC(=O)NCc1cccc(NC(=O)Cc2cncnc2)c1

RAL-MED-2de63afb-12
0.350

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O=C(Cc1cncnc1)Nc1cccc(CC2CC(=O)N2)c1

RAL-MED-2de63afb-7
0.349

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Cc1ccncc1C(NC(=O)NCCNC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-8
0.347

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Cc1ccncc1C(NC(=O)CCCNC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-14
0.347

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O=C(Cc1cncnc1)Nc1cccc([C@H]2NCCNC2=O)c1

ADA-UCB-b1b30a00-3
0.345

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N#Cc1cccc(NC(=O)Nc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-11
0.345

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Cc1ccncc1C(NC(=O)CCCCC(C)(C)O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-12
0.340

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C#Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-89
0.337

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CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1

SAD-SAT-24589cd1-3
0.337

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O=C(Cc1cncnc1)Nc1cccc(CC2CCC(=O)N2)c1

RAL-MED-2de63afb-8
0.337

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O=C(Cc1cncnc1)Nc1cccc(CC2CNC(=O)N2)c1

RAL-MED-2de63afb-13
0.337

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Cc1ccncc1C(NC(=O)NCCCC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-7
0.337

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N#Cc1cccc(NC(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)c1

NIM-UNI-310206f0-21
0.337

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O=C(Cc1cncnc1)Nc1cccc(CCCc2ccccc2)c1

BAR-COM-4e090d3a-11
0.333

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Cc1ccncc1C(NS(=O)(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-5
0.333

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Cc1ccncc1C(NC(=O)NCCCN(C)C)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-6
0.330

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Cc1ccncc1C(NC(=O)NC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-3
0.330

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N#Cc1cccc(NCC(=O)NCc2ccc(-n3cncn3)cc2)c1

AAR-UNI-c25c2f1e-102
0.330

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=NO)C2)c1

ANT-OPE-6e66bf84-1
0.326

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.326

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O=C(Cc1cncnc1)Nc1cccc(OC2CC(=O)N2)c1

BAR-COM-4e090d3a-39
0.326

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O=C1CC(c2cccc(NC(=O)Cc3cncnc3)c2)CN1

RAL-MED-2de63afb-3
0.326

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N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.325

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Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

DAR-DIA-23aa0b97-13
0.325

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Cc1ccncc1C(NC(=O)NCCCC(C)(C)O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-9
0.323

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N#Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-cc05818f-1
0.322

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N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-2
0.322

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N#Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-17
0.322

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N#Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-5
0.321

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O=C(Cc1cn[nH]c1)Nc1cccc(Cl)c1

MIC-UNK-66895286-2
0.321

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N#Cc1cc(CC(=O)Nc2cncc3ccccc23)cc(F)c1F

VLA-UNK-9a7dc93f-2
0.319

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CON=C1CC(Oc2cccc(NC(=O)Cc3cccnc3)c2)C1

ANT-OPE-6e66bf84-2
0.319

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Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.315

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O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1

PET-UNK-8922bd3c-1
0.314

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O=C(Cc1cncc(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-30
0.313

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N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCNCC2)c1

MAK-UNK-748f8b7a-6
0.312

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N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCOCC2)c1

SAD-SAT-24589cd1-6
0.312

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N#Cc1cccc(NC(=O)N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c1

NIM-UNI-310206f0-35
0.311

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N#Cc1cccc(N(CN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-3
0.309

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N#Cc1cncc(NC(=O)Cc2cnccn2)c1

BEN-DND-61647d40-21
0.309

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N#Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

PET-UNK-6314f867-2
0.308

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N#Cc1cccc(N(CCC(=N)N)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-7
0.308

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N#Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-5
0.308

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N#Cc1cncc(NC(=O)Cc2cncc3cnccc23)c1

BEN-DND-61647d40-5
0.307

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Cc1ccncc1NC(=O)CN(C)c1cccc(C#N)c1

GAB-REV-70cc3ca5-19
0.303

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N#Cc1cncc(NC(=O)Cc2cncc3ccncc23)c1

BEN-DND-61647d40-6
0.303

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N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-3
0.303

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N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.302

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Cc1cc(O)ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-4
0.301

View
N#Cc1cccc(CNC(=O)Cc2c[nH]c3ncccc23)c1

TRY-UNI-1fd04853-6
0.300

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N#Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-1
0.300

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N#Cc1cccc(NC(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)c1

NIM-UNI-310206f0-30
0.298

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O=C(Cc1cncc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-35
0.298

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.298

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N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7
0.298

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccnc2)c1

ERI-UCB-ce40166b-12
0.297

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N#Cc1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1

DAN-MCD-02570321-1
0.297

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.296

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.296

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N#Cc1cccc(CC(=O)Nc2cnccc2C2CCCNC2)c1

SAD-SAT-24589cd1-10
0.296

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N#Cc1ccc(Nc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-16
0.295

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Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.294

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N#Cc1cccc(N(CCC2CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-9
0.293

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Mon, 16 Mar 2020 17:43:20 +0000